Information card for entry 7120094

Structure parameters

• Formula: C21 H22 O3
• Calculated formula: C21 H22 O3
• SMILES: O(c1ccc2c3c(c(c(c2c1)C[C@H](C(=O)OC)C)C)cccc3)C
• Title of publication: Oxidative cyclization of 2-allenyl-1,1'-biphenyls with α-carbonyl alkyl bromides: facile access to functionalized phenanthrenes.
• Authors of publication: Wang, Cheng-Yong; Pan, Gao-Hui; Chen, Fan; Li, Jin-Heng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 4730 - 4733
• a: 5.18168 ± 0.00013 Å
• b: 17.7177 ± 0.0004 Å
• c: 18.7318 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1719.72 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No